忙活了好几天，一直还纳闷为什么用GAMESS算的CAS-CI的方法算不对。因为用自己编写的full-CI程序来做CAS-CI的话可以得到合理的结果，但是自己的程序还是很慢的，full-CI部分离实际应用还是很远很远的。（不过QC_orb_opt部分还是可以接近实际应用的）今天过来又翻GAMESS的INPUT.DOC，终于在里面发现错误的原因了。就是如果$GAUSS里面采用MOREAD读入轨道的话，默认是只读取占据轨道的系数的，空轨道按照C'SC=1随便给。如果想同时读入空轨道的话，需要在$GAUSS里面同时指定读入的轨道数（NORB=？）。记录一下，毕竟GAMESS不是自己写的，防止忘记。

+++++++++++++++++++++++++++++++++++++++++++++++++++++++
                   GAMESS里面INPUT.DOC关于此部分的说明
+++++++++++++++++++++++++++++++++++++++++++++++++++++++

NORB   = The number of orbitals to be read in the $VEC
         group.  This applies only to GUESS=MOREAD.

For -RHF-, -UHF-, -ROHF-, and -GVB-, NORB defaults to the
number of occupied orbitals.  NORB must be given for -CI-
and -MCSCF-.  For -UHF-, if NORB is not given, only the
occupied alpha and beta orbitals should be given, back to
back.  Otherwise, both alpha and beta orbitals must
consist of NORB vectors.
NORB may be larger than the number of occupied MOs, if you
wish to read in the virtual orbitals.  If NORB is less
than the number of atomic orbitals, the remaining orbitals
are generated as the orthogonal complement to those read.

++++++++++++++++++++ sample input file +++++++++++++++++++++++

 $CONTRL SCFTYP=NONE CITYP=ORMAS RUNTYP=ENERGY $END
 $BASIS  GBASIS=STO NGAUSS=6 $END
 $GUESS  GUESS=MOREAD NORB=6 $END
 $SYSTEM MWORDS=1080 $END
 $CIDET
  ncore=0 nact=6 nels=6 NSTATE=4 SZ=0.0
 $END
 $ORMAS
 NSPACE=6  MSTART(1)= 1  MINE(1)=2  MAXE(1)=2
            MSTART(2)= 2  MINE(2)=2  MAXE(2)=2
            MSTART(3)= 3  MINE(3)=0  MAXE(3)=2
            MSTART(4)= 4  MINE(4)=0  MAXE(4)=0
            MSTART(5)= 5  MINE(5)=0  MAXE(5)=0
            MSTART(6)= 6  MINE(6)=0  MAXE(6)=2
 $END

 $DATA
H_chainsX4
C1
H 1     0.000000        0.000000        0.000000
H 1     0.000000        0.741400        0.000000
H 1     0.000000        3.707000        0.000000
H 1     0.000000        4.448400        0.000000
H 1     0.000000        7.414000        0.000000
H 1     0.000000        8.155400        0.000000
 $END

 $VEC
 1  1 0.54889004E+00 0.54927915E+00-0.11744229E-01 0.57920941E-02-0.74667599E-04
 1  2 0.35148626E-04
 2  1 0.57893939E-02-0.11741529E-01 0.54915193E+00 0.54915193E+00-0.11741529E-01
 2  2 0.57893939E-02
 3  1 0.35148626E-04-0.74667599E-04 0.57920941E-02-0.11744229E-01 0.54927915E+00
 3  2 0.54889004E+00
 4  1 0.12107377E+01-0.12109142E+01 0.15331675E-01-0.73810645E-02 0.94148530E-04
 4  2-0.44344763E-04
 5  1 0.73798399E-02-0.15332899E-01 0.12110809E+01-0.12110809E+01 0.15332899E-01
 5  2-0.73798399E-02
 6  1 0.44344763E-04-0.94148530E-04 0.73810645E-02-0.15331675E-01 0.12109142E+01
 6  2-0.12107377E+01
 $END

!yjma

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2017.8.11 补充一个完整的ORMAS——MCSCF的例子，注意需要前置的HF-SCF提供轨道
若结合blog.sina.com.cn/s/blog_6594d5d30101a2jl.html可以得到分子轨道下的积分
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 $CONTRL SCFTYP=MCSCF CITYP=ORMAS RUNTYP=ENERGY relwfn=dk ISPHER=+1 $END
 $GUESS  GUESS=MOREAD NORB=80 $END
 $relwfn norder=2 $end
 $SYSTEM MWORDS=1080 $END

 $mcscf  cistep=ormas FULLNR=.true. $end
 $DET
  ncore=17 nact=4 nels=4 NSTATE=2 SZ=0.0
 $END
 $ORMAS
   NSPACE=2  MSTART(1)= 18  MINE(1)=0  MAXE(1)=4
             MSTART(2)= 20  MINE(2)=0  MAXE(2)=4
 $END

 $DATA
dioxetonane
C1
C 6   -0.13649606    -0.00493194     0.05433174
S   14
  1  50557.5010000              0.0001128874
  2   7524.7856000              0.0005295373
  3   1694.3276000              0.0024500383
  4    472.8227900              0.0100539847
  5    151.7107500              0.0354539806
  6     53.9187460              0.1044071086
  7     20.6593110              0.2412894918
  8      8.3839760              0.3834225483
  9      3.5770150              0.3078514393
 10      1.5471180              0.0687244299
 11      0.61301300             0.0002224445
 12      0.24606800             0.0019767489
 13      0.09908700             0.0020578594
 14      0.03468000             0.0004182020
S   14
  1  50557.5010000             -0.0000250742
  2   7524.7856000             -0.0001175945
  3   1694.3276000             -0.0005456275
  4    472.8227900             -0.0022450771
  5    151.7107500             -0.0080434718
  6     53.9187460             -0.0244258871
  7     20.6593110             -0.0613679118
  8      8.3839760             -0.1177767835
  9      3.5770150             -0.1550487783
 10      1.5471180             -0.0193331686
 11      0.61301300             0.3996930678
 12      0.24606800             0.5589420949
 13      0.09908700             0.1711195023
 14      0.03468000             0.0074562446
S   14
  1  50557.5010000              0.0000161788
  2   7524.7856000              0.0000749712
  3   1694.3276000              0.0003573467
  4    472.8227900              0.0014349316
  5    151.7107500              0.0055086779
  6     53.9187460              0.0169149690
  7     20.6593110              0.0514166524
  8      8.3839760              0.1137343741
  9      3.5770150              0.2337183944
 10      1.5471180             -0.0718378257
 11      0.61301300            -1.0490908711
 12      0.24606800            -0.0666273399
 13      0.09908700             1.0119993798
 14      0.03468000             0.1656046386
P   9
  1     83.3331550              0.0013446560
  2     19.5576110              0.0102355550
  3      6.0803650              0.0452006710
  4      2.1793170              0.1410756198
  5      0.86515000             0.3047388085
  6      0.36194400             0.3995281011
  7      0.15474000             0.2719163432
  8      0.06542900             0.0585766933
  9      0.02290000            -0.0001263813
P   9
  1     83.3331550             -0.0017715885
  2     19.5576110             -0.0145621810
  3      6.0803650             -0.0574573357
  4      2.1793170             -0.2126582848
  5      0.86515000            -0.5271712924
  6      0.36194400            -0.0929697730
  7      0.15474000             0.6630031669
  8      0.06542900             0.3360877793
  9      0.02290000             0.0054695244
D   4
  1      1.9000000              0.1424518048
  2      0.66500000             0.5591973019
  3      0.23275000             0.4430004380
  4      0.08146300             0.0410665370

C 6   -0.11085592    -0.00924474     1.55751768
S   14
  1  50557.5010000              0.0001128874
  2   7524.7856000              0.0005295373
  3   1694.3276000              0.0024500383
  4    472.8227900              0.0100539847
  5    151.7107500              0.0354539806
  6     53.9187460              0.1044071086
  7     20.6593110              0.2412894918
  8      8.3839760              0.3834225483
  9      3.5770150              0.3078514393
 10      1.5471180              0.0687244299
 11      0.61301300             0.0002224445
 12      0.24606800             0.0019767489
 13      0.09908700             0.0020578594
 14      0.03468000             0.0004182020
S   14
  1  50557.5010000             -0.0000250742
  2   7524.7856000             -0.0001175945
  3   1694.3276000             -0.0005456275
  4    472.8227900             -0.0022450771
  5    151.7107500             -0.0080434718
  6     53.9187460             -0.0244258871
  7     20.6593110             -0.0613679118
  8      8.3839760             -0.1177767835
  9      3.5770150             -0.1550487783
 10      1.5471180             -0.0193331686
 11      0.61301300             0.3996930678
 12      0.24606800             0.5589420949
 13      0.09908700             0.1711195023
 14      0.03468000             0.0074562446
S   14
  1  50557.5010000              0.0000161788
  2   7524.7856000              0.0000749712
  3   1694.3276000              0.0003573467
  4    472.8227900              0.0014349316
  5    151.7107500              0.0055086779
  6     53.9187460              0.0169149690
  7     20.6593110              0.0514166524
  8      8.3839760              0.1137343741
  9      3.5770150              0.2337183944
 10      1.5471180             -0.0718378257
 11      0.61301300            -1.0490908711
 12      0.24606800            -0.0666273399
 13      0.09908700             1.0119993798
 14      0.03468000             0.1656046386
P   9
  1     83.3331550              0.0013446560
  2     19.5576110              0.0102355550
  3      6.0803650              0.0452006710
  4      2.1793170              0.1410756198
  5      0.86515000             0.3047388085
  6      0.36194400             0.3995281011
  7      0.15474000             0.2719163432
  8      0.06542900             0.0585766933
  9      0.02290000            -0.0001263813
P   9
  1     83.3331550             -0.0017715885
  2     19.5576110             -0.0145621810
  3      6.0803650             -0.0574573357
  4      2.1793170             -0.2126582848
  5      0.86515000            -0.5271712924
  6      0.36194400            -0.0929697730
  7      0.15474000             0.6630031669
  8      0.06542900             0.3360877793
  9      0.02290000             0.0054695244
D   4
  1      1.9000000              0.1424518048
  2      0.66500000             0.5591973019
  3      0.23275000             0.4430004380
  4      0.08146300             0.0410665370

O 8    1.21242768     0.01177486     0.02076692
S   14
  1 105374.9500000000           0.00012386
  2  15679.2400000000           0.00051201
  3   3534.5447000000           0.00215291
  4    987.3651600000           0.00852844
  5    315.9787500000           0.03018049
  6    111.6542800000           0.09099702
  7     42.6994510000           0.21779364
  8     17.3955960000           0.36862457
  9      7.4383090000           0.33667073
 10      3.2228620000           0.09657630
 11      1.2538770000           0.00214452
 12      0.4951550000           0.00119435
 13      0.1916650000           0.00053902
 14      0.0670830000           0.00021034
S   14
  1 105374.9500000000          -0.00002815
  2  15679.2400000000          -0.00011630
  3   3534.5447000000          -0.00049092
  4    987.3651600000          -0.00194616
  5    315.9787500000          -0.00700530
  6    111.6542800000          -0.02167814
  7     42.6994510000          -0.05641213
  8     17.3955960000          -0.11270530
  9      7.4383090000          -0.15891197
 10      3.2228620000          -0.03355083
 11      1.2538770000           0.35319028
 12      0.4951550000           0.55341993
 13      0.1916650000           0.23018391
 14      0.0670830000           0.01127267
S   14
  1 105374.9500000000           0.00002616
  2  15679.2400000000           0.00010748
  3   3534.5447000000           0.00045972
  4    987.3651600000           0.00179555
  5    315.9787500000           0.00667574
  6    111.6542800000           0.02053445
  7     42.6994510000           0.05828602
  8     17.3955960000           0.12129691
  9      7.4383090000           0.22641475
 10      3.2228620000          -0.04238700
 11      1.2538770000          -1.01045538
 12      0.4951550000          -0.15386868
 13      0.1916650000           0.99345320
 14      0.0670830000           0.18587254
P   9
  1    200.0000000000           0.00091730
  2     46.5333670000           0.00737714
  3     14.6218090000           0.03483515
  4      5.3130640000           0.11443970
  5      2.1025250000           0.25549664
  6      0.8502230000           0.37225574
  7      0.3375970000           0.33233149
  8      0.1288920000           0.14008479
  9      0.0451120000           0.02395784
P   9
  1    200.0000000000          -0.00087213
  2     46.5333670000          -0.00706424
  3     14.6218090000          -0.03330489
  4      5.3130640000          -0.11441275
  5      2.1025250000          -0.29901068
  6      0.8502230000          -0.31986054
  7      0.3375970000           0.20550900
  8      0.1288920000           0.59359268
  9      0.0451120000           0.28229027
D   4
  1      3.7500000000           0.13609758
  2      1.3125000000           0.51401475
  3      0.4593750000           0.47407125
  4      0.1607810000           0.08166905

O 8   -0.88614577    -0.01149811    -0.83136904
S   14
  1 105374.9500000000           0.00012386
  2  15679.2400000000           0.00051201
  3   3534.5447000000           0.00215291
  4    987.3651600000           0.00852844
  5    315.9787500000           0.03018049
  6    111.6542800000           0.09099702
  7     42.6994510000           0.21779364
  8     17.3955960000           0.36862457
  9      7.4383090000           0.33667073
 10      3.2228620000           0.09657630
 11      1.2538770000           0.00214452
 12      0.4951550000           0.00119435
 13      0.1916650000           0.00053902
 14      0.0670830000           0.00021034
S   14
  1 105374.9500000000          -0.00002815
  2  15679.2400000000          -0.00011630
  3   3534.5447000000          -0.00049092
  4    987.3651600000          -0.00194616
  5    315.9787500000          -0.00700530
  6    111.6542800000          -0.02167814
  7     42.6994510000          -0.05641213
  8     17.3955960000          -0.11270530
  9      7.4383090000          -0.15891197
 10      3.2228620000          -0.03355083
 11      1.2538770000           0.35319028
 12      0.4951550000           0.55341993
 13      0.1916650000           0.23018391
 14      0.0670830000           0.01127267
S   14
  1 105374.9500000000           0.00002616
  2  15679.2400000000           0.00010748
  3   3534.5447000000           0.00045972
  4    987.3651600000           0.00179555
  5    315.9787500000           0.00667574
  6    111.6542800000           0.02053445
  7     42.6994510000           0.05828602
  8     17.3955960000           0.12129691
  9      7.4383090000           0.22641475
 10      3.2228620000          -0.04238700
 11      1.2538770000          -1.01045538
 12      0.4951550000          -0.15386868
 13      0.1916650000           0.99345320
 14      0.0670830000           0.18587254
P   9
  1    200.0000000000           0.00091730
  2     46.5333670000           0.00737714
  3     14.6218090000           0.03483515
  4      5.3130640000           0.11443970
  5      2.1025250000           0.25549664
  6      0.8502230000           0.37225574
  7      0.3375970000           0.33233149
  8      0.1288920000           0.14008479
  9      0.0451120000           0.02395784
P   9
  1    200.0000000000          -0.00087213
  2     46.5333670000          -0.00706424
  3     14.6218090000          -0.03330489
  4      5.3130640000          -0.11441275
  5      2.1025250000          -0.29901068
  6      0.8502230000          -0.31986054
  7      0.3375970000           0.20550900
  8      0.1288920000           0.59359268
  9      0.0451120000           0.28229027
D   4
  1      3.7500000000           0.13609758
  2      1.3125000000           0.51401475
  3      0.4593750000           0.47407125
  4      0.1607810000           0.08166905

O 8    1.30543928     0.00869296     1.43374199
S   14
  1 105374.9500000000           0.00012386
  2  15679.2400000000           0.00051201
  3   3534.5447000000           0.00215291
  4    987.3651600000           0.00852844
  5    315.9787500000           0.03018049
  6    111.6542800000           0.09099702
  7     42.6994510000           0.21779364
  8     17.3955960000           0.36862457
  9      7.4383090000           0.33667073
 10      3.2228620000           0.09657630
 11      1.2538770000           0.00214452
 12      0.4951550000           0.00119435
 13      0.1916650000           0.00053902
 14      0.0670830000           0.00021034
S   14
  1 105374.9500000000          -0.00002815
  2  15679.2400000000          -0.00011630
  3   3534.5447000000          -0.00049092
  4    987.3651600000          -0.00194616
  5    315.9787500000          -0.00700530
  6    111.6542800000          -0.02167814
  7     42.6994510000          -0.05641213
  8     17.3955960000          -0.11270530
  9      7.4383090000          -0.15891197
 10      3.2228620000          -0.03355083
 11      1.2538770000           0.35319028
 12      0.4951550000           0.55341993
 13      0.1916650000           0.23018391
 14      0.0670830000           0.01127267
S   14
  1 105374.9500000000           0.00002616
  2  15679.2400000000           0.00010748
  3   3534.5447000000           0.00045972
  4    987.3651600000           0.00179555
  5    315.9787500000           0.00667574
  6    111.6542800000           0.02053445
  7     42.6994510000           0.05828602
  8     17.3955960000           0.12129691
  9      7.4383090000           0.22641475
 10      3.2228620000          -0.04238700
 11      1.2538770000          -1.01045538
 12      0.4951550000          -0.15386868
 13      0.1916650000           0.99345320
 14      0.0670830000           0.18587254
P   9
  1    200.0000000000           0.00091730
  2     46.5333670000           0.00737714
  3     14.6218090000           0.03483515
  4      5.3130640000           0.11443970
  5      2.1025250000           0.25549664
  6      0.8502230000           0.37225574
  7      0.3375970000           0.33233149
  8      0.1288920000           0.14008479
  9      0.0451120000           0.02395784
P   9
  1    200.0000000000          -0.00087213
  2     46.5333670000          -0.00706424
  3     14.6218090000          -0.03330489
  4      5.3130640000          -0.11441275
  5      2.1025250000          -0.29901068
  6      0.8502230000          -0.31986054
  7      0.3375970000           0.20550900
  8      0.1288920000           0.59359268
  9      0.0451120000           0.28229027
D   4
  1      3.7500000000           0.13609758
  2      1.3125000000           0.51401475
  3      0.4593750000           0.47407125
  4      0.1607810000           0.08166905

H 1   -0.47892070    -0.91162971     2.02591742
S   8
  1    188.6144500000           0.00096385
  2     28.2765960000           0.00749196
  3      6.4248300000           0.03759541
  4      1.8150410000           0.14339498
  5      0.5910630000           0.34863630
  6      0.2121490000           0.43829736
  7      0.0798910000           0.16510661
  8      0.0279620000           0.02102287
S   8
  1    188.6144500000          -0.0013119
  2     28.2765960000          -0.0103451
  3      6.4248300000          -0.0504953
  4      1.8150410000          -0.2073855
  5      0.5910630000          -0.4350885
  6      0.2121490000          -0.0247297
  7      0.0798910000           0.32252599
  8      0.0279620000           0.70727538
P   4
  1      2.3050000000           0.11279019
  2      0.8067500000           0.41850753
  3      0.2823620000           0.47000773
  4      0.0988270000           0.18262603

H 1   -0.50118381     0.88073368     2.03158599
S   8
  1    188.6144500000           0.00096385
  2     28.2765960000           0.00749196
  3      6.4248300000           0.03759541
  4      1.8150410000           0.14339498
  5      0.5910630000           0.34863630
  6      0.2121490000           0.43829736
  7      0.0798910000           0.16510661
  8      0.0279620000           0.02102287
S   8
  1    188.6144500000          -0.0013119
  2     28.2765960000          -0.0103451
  3      6.4248300000          -0.0504953
  4      1.8150410000          -0.2073855
  5      0.5910630000          -0.4350885
  6      0.2121490000          -0.0247297
  7      0.0798910000           0.32252599
  8      0.0279620000           0.70727538
P   4
  1      2.3050000000           0.11279019
  2      0.8067500000           0.41850753
  3      0.2823620000           0.47000773
  4      0.0988270000           0.18262603

 $END